1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide

C17H25IN4S — CID 111515786

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NC(C)c2ccccc2C)s1.I
InChIInChI=1S/C17H24N4S.HI/c1-5-14-10-19-16(22-14)11-20-17(18-4)21-13(3)15-9-7-6-8-12(15)2;/h6-10,13H,5,11H2,1-4H3,(H2,18,20,21);1H
InChIKeyQRXZKFJPYRKEHW-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.06
Rot. Bonds5

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111515786) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111515786
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NC(C)c2ccccc2C)s1.I
InChIInChI=1S/C17H24N4S.HI/c1-5-14-10-19-16(22-14)11-20-17(18-4)21-13(3)15-9-7-6-8-12(15)2;/h6-10,13H,5,11H2,1-4H3,(H2,18,20,21);1H
InChIKeyQRXZKFJPYRKEHW-UHFFFAOYSA-N
XLogP4.06
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111515758
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111515796
1-[1-(2-bromophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111515797
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111534369
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111515992
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111511522
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111535840
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111492534

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide (CID 111515786) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NC(C)c2ccccc2C)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QRXZKFJPYRKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-5-14-10-19-16(22-14)11-20-17(18-4)21-13(3)15-9-7-6-8-12(15)2;/h6-10,13H,5,11H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).